PubChemLite - Sudachiin a (C24H26O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C24H26O13/c1-32-13-6-9(4-5-11(13)36-24-19(30)18(29)16(27)14(8-25)37-24)12-7-10(26)15-17(28)22(33-2)20(31)23(34-3)21(15)35-12/h4-7,14,16,18-19,24-25,27-31H,8H2,1-3H3

InChIKey

ZSAJLBLZRADOLX-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-6,8-dimethoxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	523.14458	220.5
[M+Na]+	545.12652	231.5
[M+NH4]+	540.17112	221.4
[M+K]+	561.10046	230.9
[M-H]-	521.13002	223.7
[M+Na-2H]-	543.11197	219.2
[M]+	522.13675	222.6
[M]-	522.13785	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.14458

220.5

[M+Na]+

545.12652

231.5

[M+NH4]+

540.17112

221.4

[M+K]+

561.10046

230.9

[M-H]-

521.13002

223.7

[M+Na-2H]-

543.11197

219.2

[M]+

522.13675

222.6

[M]-

522.13785

222.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sudachiin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe